1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea

C19H15N3O3S3 — CID 11553729

IUPAC1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cc3ccccc3s2)s1
InChIInChI=1S/C19H15N3O3S3/c1-12-20-17(13-7-3-2-4-8-13)18(26-12)21-19(23)22-28(24,25)16-11-14-9-5-6-10-15(14)27-16/h2-11H,1H3,(H2,21,22,23)
InChIKeyUMABDDLFUZKQRN-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.84
Rot. Bonds4

About 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea

1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea (PubChem CID 11553729) has the molecular formula C19H15N3O3S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
PubChem CID11553729
Molecular FormulaC19H15N3O3S3
Molecular Weight429.55 g/mol
Exact Mass429.03
IUPAC Name1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
SMILESCc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cc3ccccc3s2)s1
InChIInChI=1S/C19H15N3O3S3/c1-12-20-17(13-7-3-2-4-8-13)18(26-12)21-19(23)22-28(24,25)16-11-14-9-5-6-10-15(14)27-16/h2-11H,1H3,(H2,21,22,23)
InChIKeyUMABDDLFUZKQRN-UHFFFAOYSA-N
XLogP4.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea (CID 11553729) is 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea is Cc1nc(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2cc3ccccc3s2)s1.
What is the InChIKey of 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
The InChIKey is UMABDDLFUZKQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S3/c1-12-20-17(13-7-3-2-4-8-13)18(26-12)21-19(23)22-28(24,25)16-11-14-9-5-6-10-15(14)27-16/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea?
1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea has a molecular weight of 429.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylsulfonyl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 11553729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).